4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one

C88H89N23O7 — CID 123274749

IUPAC4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3-c2ccccc2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)c1.c1ccc(Cn2cnc3c(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)nc32)cc1.c1nc2ccc(-c3nc(N4CCOCC4)nc4c3ncn4CC3CC3)cc2[nH]1
InChIInChI=1S/C24H22N6O.C24H23N5O2.C20H21N7O.C20H23N5O3/c1-2-4-17(5-3-1)15-30-16-26-22-21(19-6-7-20-18(14-19)8-9-25-20)27-24(28-23(22)30)29-10-12-31-13-11-29;1-17(30)14-18-6-5-7-19(15-18)21-22-23(27-24(26-21)28-10-12-31-13-11-28)29(16-25-22)20-8-3-2-4-9-20;1-2-13(1)10-27-12-23-18-17(14-3-4-15-16(9-14)22-11-21-15)24-20(25-19(18)27)26-5-7-28-8-6-26;26-15-5-3-4-14(12-15)17-18-19(23-20(22-17)24-7-10-27-11-8-24)25(13-21-18)16-6-1-2-9-28-16/h1-9,14,16,25H,10-13,15H2;2-9,15-16H,10-14H2,1H3;3-4,9,11-13H,1-2,5-8,10H2,(H,21,22);3-5,12-13,16,26H,1-2,6-11H2
InChIKeyWWVVGLYQFFBHMW-UHFFFAOYSA-N
MW1580.83 g/mol
LogP12.66
Rot. Bonds16

About 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one

4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one (PubChem CID 123274749) has the molecular formula C88H89N23O7 and a molecular weight of 1580.83 g/mol. Its IUPAC name is 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one
PubChem CID123274749
Molecular FormulaC88H89N23O7
Molecular Weight1580.83 g/mol
Exact Mass1579.73
IUPAC Name4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3-c2ccccc2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)c1.c1ccc(Cn2cnc3c(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)nc32)cc1.c1nc2ccc(-c3nc(N4CCOCC4)nc4c3ncn4CC3CC3)cc2[nH]1
InChIInChI=1S/C24H22N6O.C24H23N5O2.C20H21N7O.C20H23N5O3/c1-2-4-17(5-3-1)15-30-16-26-22-21(19-6-7-20-18(14-19)8-9-25-20)27-24(28-23(22)30)29-10-12-31-13-11-29;1-17(30)14-18-6-5-7-19(15-18)21-22-23(27-24(26-21)28-10-12-31-13-11-28)29(16-25-22)20-8-3-2-4-9-20;1-2-13(1)10-27-12-23-18-17(14-3-4-15-16(9-14)22-11-21-15)24-20(25-19(18)27)26-5-7-28-8-6-26;26-15-5-3-4-14(12-15)17-18-19(23-20(22-17)24-7-10-27-11-8-24)25(13-21-18)16-6-1-2-9-28-16/h1-9,14,16,25H,10-13,15H2;2-9,15-16H,10-14H2,1H3;3-4,9,11-13H,1-2,5-8,10H2,(H,21,22);3-5,12-13,16,26H,1-2,6-11H2
InChIKeyWWVVGLYQFFBHMW-UHFFFAOYSA-N
XLogP12.66
TPSA315.28 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.83
LogP ≤ 512.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Analyze 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one with MolForge

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Related Compounds

4-[6-(3H-benzimidazol-5-yl)-9-benzylpurin-2-yl]morpholine;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)aniline;N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide;3-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
CID 158739479
4-[6-(3H-benzimidazol-5-yl)-9-benzylpurin-2-yl]morpholine;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)aniline;3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide;3-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 162135954
6-ethyl-1H-benzimidazole;2-ethyl-1,3-difluorobenzene;6-ethyl-2,3-dihydrofuro[3,2-b]pyridine;7-ethyl-2,3-dihydrofuro[3,2-b]pyridine;5-ethyl-1H-indole;2-ethyl-5-methoxypyrazine;5-ethyl-2-methoxypyridine;5-ethyl-1-methylpyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;5-ethyl-2-(trifluoromethyl)pyridine;(3R)-3-phenylbutan-2-one
CID 165079764
4-[9-benzyl-6-(1H-indol-6-yl)purin-2-yl]morpholine;3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 123637067
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one
CID 123645421
4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol
CID 123828189
4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol
CID 123943609
4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 157126081
4-[6-(2H-benzotriazol-5-yl)-9-benzylpurin-2-yl]morpholine;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)benzene-1,2-diamine;5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-1,3-dihydrobenzimidazol-2-one;3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenol
CID 157351441
4-[9-but-3-enyl-6-(1H-indol-6-yl)purin-2-yl]morpholine;3-(9-but-3-enyl-2-morpholin-4-ylpurin-6-yl)phenol;4-[9-(cyclopropylmethyl)-6-(1H-indol-6-yl)purin-2-yl]morpholine;ethyl 3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanoate;ethyl 3-[6-(1H-indol-6-yl)-2-morpholin-4-ylpurin-9-yl]propanoate
CID 157433503
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-di(pyrazin-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-2-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;methane
CID 157696031
3-[9-(cyclopropylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;4-[9-[(3-fluorophenyl)methyl]-6-(1H-indol-5-yl)purin-2-yl]morpholine;N-[3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]acetamide;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol;3-(2-morpholin-4-yl-7H-purin-6-yl)phenol
CID 157756494

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one?
The IUPAC name of 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one (CID 123274749) is 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one.
What is the SMILES notation for 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one?
The canonical SMILES for 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one is CC(=O)Cc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3-c2ccccc2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)c1.c1ccc(Cn2cnc3c(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)nc32)cc1.c1nc2ccc(-c3nc(N4CCOCC4)nc4c3ncn4CC3CC3)cc2[nH]1.
What is the InChIKey of 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one?
The InChIKey is WWVVGLYQFFBHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O.C24H23N5O2.C20H21N7O.C20H23N5O3/c1-2-4-17(5-3-1)15-30-16-26-22-21(19-6-7-20-18(14-19)8-9-25-20)27-24(28-23(22)30)29-10-12-31-13-11-29;1-17(30)14-18-6-5-7-19(15-18)21-22-23(27-24(26-21)28-10-12-31-13-11-28)29(16-25-22)20-8-3-2-4-9-20;1-2-13(1)10-27-12-23-18-17(14-3-4-15-16(9-14)22-11-21-15)24-20(25-19(18)27)26-5-7-28-8-6-26;26-15-5-3-4-14(12-15)17-18-19(23-20(22-17)24-7-10-27-11-8-24)25(13-21-18)16-6-1-2-9-28-16/h1-9,14,16,25H,10-13,15H2;2-9,15-16H,10-14H2,1H3;3-4,9,11-13H,1-2,5-8,10H2,(H,21,22);3-5,12-13,16,26H,1-2,6-11H2.
What are the key properties of 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one?
4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one has a molecular weight of 1580.83 g/mol, XLogP of 12.66, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one is sourced from PubChem (CID 123274749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).